5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide

C36H44N6O5 — CID 137053081

IUPAC5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCCN(C(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N2CCN(c3cc(C)c(O)c(C)c3)CC2)cc1)C(C)C
InChIInChI=1S/C36H44N6O5/c1-8-41(22(4)5)36(47)34-38-37-33(29-19-28(21(2)3)30(43)20-31(29)44)42(34)26-11-9-25(10-12-26)35(46)40-15-13-39(14-16-40)27-17-23(6)32(45)24(7)18-27/h9-12,17-22,43-45H,8,13-16H2,1-7H3
InChIKeySACLFUQOMMOVGB-UHFFFAOYSA-N
MW640.78 g/mol
LogP5.62
Rot. Bonds8

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 137053081) has the molecular formula C36H44N6O5 and a molecular weight of 640.78 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID137053081
Molecular FormulaC36H44N6O5
Molecular Weight640.78 g/mol
Exact Mass640.34
IUPAC Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCCN(C(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N2CCN(c3cc(C)c(O)c(C)c3)CC2)cc1)C(C)C
InChIInChI=1S/C36H44N6O5/c1-8-41(22(4)5)36(47)34-38-37-33(29-19-28(21(2)3)30(43)20-31(29)44)42(34)26-11-9-25(10-12-26)35(46)40-15-13-39(14-16-40)27-17-23(6)32(45)24(7)18-27/h9-12,17-22,43-45H,8,13-16H2,1-7H3
InChIKeySACLFUQOMMOVGB-UHFFFAOYSA-N
XLogP5.62
TPSA135.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] N-ethylcarbamate
CID 140674341
4-[4-[[4-(2-chloroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 162740500
3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl formate
CID 144807686
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-sulfanylbenzoyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 137128502
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane
CID 176552418
4-[4-[[4-[(3,6-dihydroxy-2-methyloxan-4-yl)carbamoyl]phenyl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 137053083
[4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methoxyphenyl] N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 137072948
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 135924338
[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]methyl carbamate
CID 136987089
4-[5-(3-hydroxyphenyl)-4-(4-morpholin-4-ylphenyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
CID 136619680
[3-[2-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid
CID 137005244
4-[4-[4-[2-[(2S,3R,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 136969877

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide (CID 137053081) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide is CCN(C(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N2CCN(c3cc(C)c(O)c(C)c3)CC2)cc1)C(C)C.
What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is SACLFUQOMMOVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O5/c1-8-41(22(4)5)36(47)34-38-37-33(29-19-28(21(2)3)30(43)20-31(29)44)42(34)26-11-9-25(10-12-26)35(46)40-15-13-39(14-16-40)27-17-23(6)32(45)24(7)18-27/h9-12,17-22,43-45H,8,13-16H2,1-7H3.
What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 640.78 g/mol, XLogP of 5.62, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 137053081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).